2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-ylmethylamino)-4,4-dimethyl-6-oxo-N-phenylcyclohexene-1-carbothioamide

C23H25N3O3S — CID 118613208

IUPAC2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-ylmethylamino)-4,4-dimethyl-6-oxo-N-phenylcyclohexene-1-carbothioamide
SMILESCC1(C)CC(=O)C(C(=S)Nc2ccccc2)=C(NCc2ccnc3c2OCCO3)C1
InChIInChI=1S/C23H25N3O3S/c1-23(2)12-17(25-14-15-8-9-24-21-20(15)28-10-11-29-21)19(18(27)13-23)22(30)26-16-6-4-3-5-7-16/h3-9,25H,10-14H2,1-2H3,(H,26,30)
InChIKeyNTXWPDDBPLLQNT-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.03
Rot. Bonds5

About 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-ylmethylamino)-4,4-dimethyl-6-oxo-N-phenylcyclohexene-1-carbothioamide

2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-ylmethylamino)-4,4-dimethyl-6-oxo-N-phenylcyclohexene-1-carbothioamide (PubChem CID 118613208) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-ylmethylamino)-4,4-dimethyl-6-oxo-N-phenylcyclohexene-1-carbothioamide.

Molecular Properties

Compound Name2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-ylmethylamino)-4,4-dimethyl-6-oxo-N-phenylcyclohexene-1-carbothioamide
PubChem CID118613208
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-ylmethylamino)-4,4-dimethyl-6-oxo-N-phenylcyclohexene-1-carbothioamide
SMILESCC1(C)CC(=O)C(C(=S)Nc2ccccc2)=C(NCc2ccnc3c2OCCO3)C1
InChIInChI=1S/C23H25N3O3S/c1-23(2)12-17(25-14-15-8-9-24-21-20(15)28-10-11-29-21)19(18(27)13-23)22(30)26-16-6-4-3-5-7-16/h3-9,25H,10-14H2,1-2H3,(H,26,30)
InChIKeyNTXWPDDBPLLQNT-UHFFFAOYSA-N
XLogP4.03
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-ylmethylamino)-4,4-dimethyl-6-oxo-N-phenylcyclohexene-1-carbothioamide?
The IUPAC name of 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-ylmethylamino)-4,4-dimethyl-6-oxo-N-phenylcyclohexene-1-carbothioamide (CID 118613208) is 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-ylmethylamino)-4,4-dimethyl-6-oxo-N-phenylcyclohexene-1-carbothioamide.
What is the SMILES notation for 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-ylmethylamino)-4,4-dimethyl-6-oxo-N-phenylcyclohexene-1-carbothioamide?
The canonical SMILES for 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-ylmethylamino)-4,4-dimethyl-6-oxo-N-phenylcyclohexene-1-carbothioamide is CC1(C)CC(=O)C(C(=S)Nc2ccccc2)=C(NCc2ccnc3c2OCCO3)C1.
What is the InChIKey of 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-ylmethylamino)-4,4-dimethyl-6-oxo-N-phenylcyclohexene-1-carbothioamide?
The InChIKey is NTXWPDDBPLLQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-23(2)12-17(25-14-15-8-9-24-21-20(15)28-10-11-29-21)19(18(27)13-23)22(30)26-16-6-4-3-5-7-16/h3-9,25H,10-14H2,1-2H3,(H,26,30).
What are the key properties of 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-ylmethylamino)-4,4-dimethyl-6-oxo-N-phenylcyclohexene-1-carbothioamide?
2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-ylmethylamino)-4,4-dimethyl-6-oxo-N-phenylcyclohexene-1-carbothioamide has a molecular weight of 423.54 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-ylmethylamino)-4,4-dimethyl-6-oxo-N-phenylcyclohexene-1-carbothioamide is sourced from PubChem (CID 118613208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).